α,α-Dimethyl-γ-butyrolactone - ≥97%(GC) , CAS No.3709-08-8

CAS: 3709-08-8 Cat. No.: A151224 Molecular Weight: 114.14 EC Number: 680-001-6

GRADE & PURITY ≥97%(GC)

Synonyms

3,3-dimethyloxolan-2-one | D2733 | a,a-Dimethyl-?-butyrolactone | alpha,alpha-Dimethyl-gamma-butyrolactone | AS-30267 | EN300-105248 | NSC 1094 | SY029932 | 5,8,11,14-Eicosatetraenoic acid, methyl ester, (all-Z)- | Z1255431712 | alpha-DMgBL | Dimethylbuta

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 3-dimethyloxolan-2-one | D2733 | a, a-Dimethyl-?-butyrolactone | alpha, alpha-Dimethyl-gamma-butyrolactone | AS-30267 | EN300-105248 | NSC 1094 | SY029932 | 5, 8, 11, 14-Eicosatetraenoic acid, methyl ester, (all-Z)- | Z1255431712 | alpha-DMgBL | Dimethylbuta

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488186853
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186853
• Canonical Smiles: CC1(CCOC1=O)C
• IUPAC Name: 3,3-dimethyloxolan-2-one
• InChIKey: UPVAIJPDWVTFKT-UHFFFAOYSA-N
• INCHI: 1S/C6H10O2/c1-6(2)3-4-8-5(6)7/h3-4H2,1-2H3
• Isomeric SMILES: CC1(CCOC1=O)C
• Molecular Weight: 114.14
• Reaxy-Rn: 107601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.43
• Flash Point(°C): 67 °C
• Boil Point(°C): 194°C/27mmHg(lit.)
• Melt Point(°C): 6°C(lit.)
• Molecular Weight: 114.140 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 116.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1